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Molecule
Octadecylphosphonic Acid
CAS: 4724-47-4 · C18H39O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4724-47-4
- Molecular Formula
- C18H39O3P
- Molecular Mass
- 334.48 g/mol
Identifiers
CAS Registry Number
4724-47-4
SMILES
CCCCCCCCCCCCCCCCCCP(=O)(O)O
InChI Key
FTMKAMVLFVRZQX-UHFFFAOYSA-N
InChI
InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)
Names and Synonyms
- Octadecylphosphonic Acid Synonym
- Phosphonic acid, P-octadecyl- Synonym
- Phosphonic acid, octadecyl- Synonym
- P-Octadecylphosphonic acid Synonym
- 1-Octadecanephosphonic acid Synonym
- Stearylphosphonic acid Synonym
- Octadecylphosphonic acid Synonym
- n-Octadecylphosphonic acid Synonym
- Octadecanephosphonic acid Synonym
- ODPA Synonym
- 1-Octadecylphosphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.48 g/mol | CAS Common Chemistry |
| 334.48099999999994 g/mol | RDKit | |
| 334.481 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octadecylphosphonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)CCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=FTMKAMVLFVRZQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.5-99 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Octadecylphosphonic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 6.425600000000008 | RDKit |
| 6.4256 | RDKit | |
| 6.82 | chempirical lib | |
| Molar Refractivity | 96.45710000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 334.26368173799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 334.48 g/mol. Edit any field — others recompute live.
